2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid

C31H34ClNO5 — CID 132780914

About 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid

2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid (PubChem CID 132780914) has the molecular formula C31H34ClNO5 and a molecular weight of 536.07 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
• PubChem CID: 132780914
• Molecular Formula: C31H34ClNO5
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
• SMILES: CCCc1ccc(CC2(C)CCc3cc(C(=O)N(CCOc4ccc(Cl)cc4)CC(=O)O)ccc3O2)cc1
• InChI: InChI=1S/C31H34ClNO5/c1-3-4-22-5-7-23(8-6-22)20-31(2)16-15-24-19-25(9-14-28(24)38-31)30(36)33(21-29(34)35)17-18-37-27-12-10-26(32)11-13-27/h5-14,19H,3-4,15-18,20-21H2,1-2H3,(H,34,35)
• InChIKey: ZLRHUEIPICZLLY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid (CID 132780914) is 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid is CCCc1ccc(CC2(C)CCc3cc(C(=O)N(CCOc4ccc(Cl)cc4)CC(=O)O)ccc3O2)cc1.

What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

The InChIKey is ZLRHUEIPICZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO5/c1-3-4-22-5-7-23(8-6-22)20-31(2)16-15-24-19-25(9-14-28(24)38-31)30(36)33(21-29(34)35)17-18-37-27-12-10-26(32)11-13-27/h5-14,19H,3-4,15-18,20-21H2,1-2H3,(H,34,35).

What are the key properties of 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid?

2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid has a molecular weight of 536.07 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenoxy)ethyl-[2-methyl-2-[(4-propylphenyl)methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 132780914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).